(2S)-1-[(6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-N-ethylpyrrolidine-2-carboxamide

• ChemBase ID: 608394
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2C)C)CN1[C@H](C(=O)NCC)CCC1
• Canonical SMILES: CCNC(=O)[C@@H]1CCCN1Cc1cc2cc(C)cc(c2[nH]c1=O)C
• InChI: InChI=1S/C19H25N3O2/c1-4-20-19(24)16-6-5-7-22(16)11-15-10-14-9-12(2)8-13(3)17(14)21-18(15)23/h8-10,16H,4-7,11H2,1-3H3,(H,20,24)(H,21,23)/t16-/m0/s1
• InChIKey: ISRILIVGCAPSLV-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-N-ethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-ethylpyrrolidine-2-carboxamide
• Synonyms: 1-[(6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-N-ethyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.999222
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.20408717
• LogD (pH = 7.4): 1.8875376
• Log P: 2.3167894
• Molar Refractivity: 98.0586 cm^3
• Polarizability: 36.417103 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.16
• LOG S: -3.43
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4